1-nitroso(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 136152
• Molecular Formular: C6H5NO
• Molecular Mass: 113.06592903
• Monoisotopic Mass: 113.05724281
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)N=O
• Canonical SMILES: O=N[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: NLRKCXQQSUWLCH-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitroso(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-nitroso(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: NOB-13C6; Nitrosobenzene-13C6; 亚硝基苯-13C6

Database IDs

• CAS Number: 1173023-53-4
• MDL Number: MFCD12546044
• PubChem SID: 162230423
• PubChem CID: 71309624

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0509439
• LogD (pH = 7.4): 2.0509539
• Log P: 2.0509539
• Molar Refractivity: 31.6314 cm^3
• Polarizability: 11.329151 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-25
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H332
• GHS Precautionary statements: P280-P301 + P310
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 113.01 by atom % calculation
• Linear Formula: 13C6H5NO

DETAILS

Sigma Aldrich - 705403

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.